1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

C26H28F3NO4 — CID 110068864

About 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 110068864) has the molecular formula C26H28F3NO4 and a molecular weight of 475.51 g/mol. Its IUPAC name is 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

• Compound Name: 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• PubChem CID: 110068864
• Molecular Formula: C26H28F3NO4
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.20
• IUPAC Name: 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
• SMILES: O=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CCCCc3ccccc3OCCOC2=O)CC1
• InChI: InChI=1S/C26H28F3NO4/c27-26(28,29)21-10-8-20(9-11-21)23(31)30-15-13-25(14-16-30)12-4-3-6-19-5-1-2-7-22(19)33-17-18-34-24(25)32/h1-2,5,7-11H,3-4,6,12-18H2
• InChIKey: GZZDHWHANMRGOM-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The IUPAC name of 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 110068864) is 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

What is the SMILES notation for 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The canonical SMILES for 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is O=C(c1ccc(C(F)(F)F)cc1)N1CCC2(CCCCc3ccccc3OCCOC2=O)CC1.

What is the InChIKey of 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

The InChIKey is GZZDHWHANMRGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO4/c27-26(28,29)21-10-8-20(9-11-21)23(31)30-15-13-25(14-16-30)12-4-3-6-19-5-1-2-7-22(19)33-17-18-34-24(25)32/h1-2,5,7-11H,3-4,6,12-18H2.

What are the key properties of 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?

1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 475.51 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 110068864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).